(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride

C16H28ClN3O5 — CID 70345043

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)C(N)C(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C.Cl
InChIInChI=1S/C16H27N3O5.ClH/c1-8(2)13(17)15(21)18-14(9(3)4)16(22)23-7-10-6-19-11(20)5-12(19)24-10;/h8-10,12-14H,5-7,17H2,1-4H3,(H,18,21);1H
InChIKeyYRHSPSNYHORJKF-UHFFFAOYSA-N
MW377.87 g/mol
LogP0.03
Rot. Bonds7

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride (PubChem CID 70345043) has the molecular formula C16H28ClN3O5 and a molecular weight of 377.87 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride
PubChem CID70345043
Molecular FormulaC16H28ClN3O5
Molecular Weight377.87 g/mol
Exact Mass377.17
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)C(N)C(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C.Cl
InChIInChI=1S/C16H27N3O5.ClH/c1-8(2)13(17)15(21)18-14(9(3)4)16(22)23-7-10-6-19-11(20)5-12(19)24-10;/h8-10,12-14H,5-7,17H2,1-4H3,(H,18,21);1H
InChIKeyYRHSPSNYHORJKF-UHFFFAOYSA-N
XLogP0.03
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride (CID 70345043) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride is CC(C)C(N)C(=O)NC(C(=O)OCC1CN2C(=O)CC2O1)C(C)C.Cl.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride?
The InChIKey is YRHSPSNYHORJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5.ClH/c1-8(2)13(17)15(21)18-14(9(3)4)16(22)23-7-10-6-19-11(20)5-12(19)24-10;/h8-10,12-14H,5-7,17H2,1-4H3,(H,18,21);1H.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride has a molecular weight of 377.87 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70345043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).